ChemSpider 2D Image | 2-Chloro-5-methoxyphenylboronic acid | C7H8BClO3

2-Chloro-5-methoxyphenylboronic acid

  • Molecular FormulaC7H8BClO3
  • Average mass186.401 Da
  • Monoisotopic mass186.025497 Da
  • ChemSpider ID20581692

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2-Chlor-5-methoxyphenyl)borsäure [German] [ACD/IUPAC Name]
(2-Chloro-5-methoxyphenyl)boronic acid [ACD/IUPAC Name]
2-chloro-5-methoxyphenyl boronic acid
2-Chloro-5-methoxyphenylboronic acid
89694-46-2 [RN]
Acide (2-chloro-5-méthoxyphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(2-chloro-5-methoxyphenyl)- [ACD/Index Name]
(2-Chloro-5-methoxy-phenyl)boronic acid
(2-Chloro-5-methoxyphenyl)boronicacid
(2-hydroxy-4-methoxy-phenyl)-(2-hydroxyphenyl)methanone;2,2'-Dihydroxy-4-methoxybenzophenone
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06659858 [DBID]
11 [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 354.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 168.4±30.7 °C
Index of Refraction: 1.545
Molar Refractivity: 44.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.20
ACD/KOC (pH 5.5): 309.33
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 15.29
ACD/KOC (pH 7.4): 223.10
Polar Surface Area: 50 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 140.7±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-007  (Modified Grain method)
    Subcooled liquid VP: 1.69E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  440.7
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0451e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.849E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6083
   Biowin2 (Non-Linear Model)     :   0.6444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3841
   Biowin6 (MITI Non-Linear Model):   0.2023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2460
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000225 Pa (1.69E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0133 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.325 
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3882 E-12 cm3/molecule-sec
      Half-Life =     1.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.42 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  961.7
      Log Koc:  2.983 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.162 (BCF = 14.53)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 9.033E+006  hours   (3.764E+005 days)
    Half-Life from Model Lake : 9.855E+007  hours   (4.106E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00115         34.8         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

Click to predict properties on the Chemicalize site


Advertisement